Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1742,-1.06,-1.0471;1.6197,-1.873,1.396;1.8915,-1.0813,-1.6859;-2.2461,-2.3021,-1.3743;-2.3788,-3.1782,-1.7505;.9747,.8177,2.7252;1.1059,.8319,3.6791;-2.2994,-2.4127,-.3954;1.8644,.9925,2.324;.6861,-1.6866,1.6083;.7141,-.8167,2.058;2.8499,-.9281,-1.7848;2.9356,.0339,-1.6734;3.3563,1.1098,1.5336;3.5098,.1627,1.3631;3.1412,1.473,.6526;-3.64,.1797,-1.4805;-3.2343,-.6905,-1.6308;-3.4865,.3358,-.5283;3.3685,-1.6261,.8036;3.2574,-1.4369,-.157;4.076,-2.2759,.8657;-3.0211,.3573,1.2366;-3.7259,.6543,1.8208;-2.2883,1.0228,1.3352;-2.1299,2.0397,-2.7577;-2.6954,1.3593,-2.3212;-1.8855,1.6478,-3.6011;-1.0561,2.1272,1.3838;-.3664,1.729,1.9489;-.7009,2.024,.4733;-2.2052,-2.2873,1.3458;-1.2472,-2.2421,1.4819;-2.502,-1.357,1.4078;2.6772,1.8575,-1.075;3.0151,2.6419,-1.5178;1.6992,1.9008,-1.1557;-.0354,1.6401,-1.1016;-.0207,.6556,-1.0792;-.6339,-1.549,-1.3066;-.7345,1.8659,-1.7594;.3042,-1.2671,-.0966; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.2693304796 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.082e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1742,-1.06,-1.0471;1.6197,-1.873,1.396;1.8915,-1.0813,-1.6859;-2.2461,-2.3021,-1.3743;-2.3788,-3.1782,-1.7505;.9747,.8177,2.7252;1.1059,.8319,3.6791;-2.2994,-2.4127,-.3954;1.8644,.9925,2.324;.6861,-1.6866,1.6083;.7141,-.8167,2.058;2.8499,-.9281,-1.7848;2.9356,.0339,-1.6734;3.3563,1.1098,1.5336;3.5098,.1627,1.3631;3.1412,1.473,.6526;-3.64,.1797,-1.4805;-3.2343,-.6905,-1.6308;-3.4865,.3358,-.5283;3.3685,-1.6261,.8036;3.2574,-1.4369,-.157;4.076,-2.2759,.8657;-3.0211,.3573,1.2366;-3.7259,.6543,1.8208;-2.2883,1.0228,1.3352;-2.1299,2.0397,-2.7577;-2.6954,1.3593,-2.3212;-1.8855,1.6478,-3.6011;-1.0561,2.1272,1.3838;-.3664,1.729,1.9489;-.7009,2.024,.4733;-2.2052,-2.2873,1.3458;-1.2472,-2.2421,1.4819;-2.502,-1.357,1.4078;2.6772,1.8575,-1.075;3.0151,2.6419,-1.5178;1.6992,1.9008,-1.1557;-.0354,1.6401,-1.1016;-.0207,.6556,-1.0792;-.6339,-1.549,-1.3066;-.7345,1.8659,-1.7594;.3042,-1.2671,-.0966; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3020 GEPOL Volume 1601.5213 GEPOL Surface-area 1220.9807 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05659356 1300.26933048 -2368.32592404 -4065.94803262 1697.62210858 -0.08468389 -2129.31714691 1061.26055335 2.00640374 70.000107857368 70.000107857368 140.000215714737 -70.150328874147 -6.267345186672 -76.417674060818 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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24.1027 24.3956 24.5011 24.6604 24.7986 25.1670 25.3599 25.4384 25.5193 25.6634 26.0962 26.1926 26.4809 26.5627 26.9752 27.2782 27.3451 27.6973 27.8825 28.1849 28.2843 28.3583 28.8688 29.0188 29.4284 29.7272 29.7954 30.0678 30.1957 30.4698 30.6214 30.7393 30.9756 31.2991 31.5199 31.7133 31.9463 32.4214 32.5198 32.6348 32.9678 33.0572 33.2229 33.3381 33.5302 34.0276 34.0411 34.1167 34.2712 35.0661 35.4668 36.7235 37.3361 37.7150 38.0046 38.3465 38.9646 39.2304 39.8491 40.3486 40.7753 45.8327 47.0075 47.8179 48.0141 48.0537 48.2340 48.2386 48.2985 48.3897 48.4058 48.4227 48.4475 48.4678 48.4884 48.5400 48.5478 48.6066 48.6121 48.6430 48.6752 48.7368 48.7965 48.8265 48.8737 48.8916 48.9235 48.9658 48.9813 49.0222 49.1043 49.1240 49.2663 49.3022 49.4163 49.8654 50.2701 50.4306 50.7049 51.3544 51.6470 52.1617 52.5131 53.0595 53.3055 53.3712 53.6955 53.7608 54.0718 54.2288 54.3230 54.5197 54.7567 55.1371 55.4658 55.8165 56.4809 67.9199 68.1967 68.6337 68.7639 69.4731 69.5138 69.6527 69.7120 69.9074 70.0425 70.1503 70.8171 71.3670 72.6678 73.7131 73.9000 74.0073 74.3653 74.3940 74.6165 74.8501 75.0808 75.1930 75.3037 75.4818 75.9188 76.2067 76.3387 686.5537 688.1748 689.7447 691.3640 692.0306 692.6645 693.6277 694.5999 694.9772 695.5713 695.9330 696.2568 696.7760 697.2302 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.932770 0.459704 0.457188 -0.898446 0.470235 -0.898517 0.469641 0.464778 0.470157 -0.933238 0.458909 -0.932324 0.450129 -0.937491 0.452338 0.456502 -0.939191 0.452270 0.453738 -0.899457 0.462056 0.468327 -0.903259 0.466217 0.469802 -0.916992 0.459779 0.457581 -0.953268 0.457107 0.455291 -0.932447 0.455199 0.458085 -0.897542 0.468903 0.471088 -0.942967 0.464947 0.465329 0.463783 0.458825 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9328 0.5403 0.5428 8.8984 0.5298 8.8985 0.5304 0.5352 0.5298 8.9332 0.5411 8.9323 0.5499 8.9375 0.5477 0.5435 8.9392 0.5477 0.5463 8.8995 0.5379 0.5317 8.9033 0.5338 0.5302 8.9170 0.5402 0.5424 8.9533 0.5429 0.5447 8.9324 0.5448 0.5419 8.8975 0.5311 0.5289 8.9430 0.5351 0.5347 0.5362 0.5412 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9328 0.4597 0.4572 -0.8984 0.4702 -0.8985 0.4696 0.4648 0.4702 -0.9332 0.4589 -0.9323 0.4501 -0.9375 0.4523 0.4565 -0.9392 0.4523 0.4537 -0.8995 0.4621 0.4683 -0.9033 0.4662 0.4698 -0.9170 0.4598 0.4576 -0.9533 0.4571 0.4553 -0.9324 0.4552 0.4581 -0.8975 0.4689 0.4711 -0.9430 0.4649 0.4653 0.4638 0.4588 1.6527 0.8094 0.8116 1.6852 0.7648 1.6908 0.7642 0.8087 0.8056 1.6373 0.8134 1.6136 0.8167 1.6096 0.8168 0.8146 1.6029 0.8146 0.8173 1.6794 0.8128 0.7663 1.6815 0.7668 0.8076 1.6258 0.8164 0.7749 1.5947 0.8135 0.8182 1.6122 0.8063 0.8127 1.6824 0.7656 0.7995 1.6457 0.8066 0.8095 0.8139 0.8150 1.6527 0.8094 0.8116 1.6852 0.7648 1.6908 0.7642 0.8087 0.8056 1.6373 0.8134 1.6136 0.8167 1.6096 0.8168 0.8146 1.6029 0.8146 0.8173 1.6794 0.8128 0.7663 1.6815 0.7668 0.8076 1.6258 0.8164 0.7749 1.5947 0.8135 0.8182 1.6122 0.8063 0.8127 1.6824 0.7656 0.7995 1.6457 0.8066 0.8095 0.8139 0.8150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1194 0.1547 0.6652 0.6555 0.6864 0.1195 0.6929 0.7618 0.6399 0.1064 0.1408 0.7623 0.6226 0.1392 0.1257 0.1646 0.1793 0.6724 0.1507 0.7102 0.1674 0.1068 0.6978 0.6883 0.1183 0.1269 0.7086 0.6875 0.1622 0.1307 0.6416 0.7640 0.7654 0.6128 0.1319 0.1917 0.6524 0.7757 0.1666 0.6878 0.6670 0.1520 0.7242 0.6809 0.7634 0.6518 0.1437 0.6453 0.6455 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019004899 -1067.936056372450 1.18889 0.15750 1.34639 -1.10442 -0.10082 -1.20524 0.09603 0.06069 0.15671 1.81382 4.61036 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1754,-1.0598,-1.0469;1.6222,-1.8731,1.3981;1.8921,-1.0811,-1.6851;-2.2472,-2.2994,-1.3763;-2.3732,-3.1758,-1.7533;.9734,.8165,2.7252;1.1084,.8334,3.678;-2.2984,-2.4118,-.3976;1.8609,.9941,2.3202;.6875,-1.6857,1.6054;.716,-.8186,2.0601;2.8513,-.9283,-1.78;2.9343,.0346,-1.6733;3.3539,1.1094,1.5336;3.5102,.1628,1.3632;3.1422,1.4715,.6513;-3.6427,.183,-1.4795;-3.2373,-.6873,-1.6302;-3.4899,.3365,-.5266;3.3713,-1.6255,.8044;3.2561,-1.4385,-.1561;4.0812,-2.2721,.865;-3.0223,.358,1.2362;-3.7253,.654,1.8227;-2.2886,1.0225,1.3352;-2.128,2.0374,-2.7578;-2.6985,1.3629,-2.3186;-1.8846,1.6398,-3.5992;-1.0573,2.1258,1.384;-.3673,1.7292,1.9499;-.7001,2.022,.4743;-2.2073,-2.2868,1.3418;-1.2498,-2.2402,1.4788;-2.5048,-1.3566,1.4083;2.6761,1.8552,-1.0764;3.0151,2.6374,-1.522;1.6982,1.9019,-1.1533;-.0347,1.6388,-1.0999;-.0202,.6539,-1.0797;-.6338,-1.5475,-1.3051;-.7332,1.8646,-1.7585;.3061,-1.2676,-.0967; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1300.5375093431 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.077e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1754,-1.0598,-1.0469;1.6222,-1.8731,1.3981;1.8921,-1.0811,-1.6851;-2.2472,-2.2994,-1.3763;-2.3732,-3.1758,-1.7533;.9734,.8165,2.7252;1.1084,.8334,3.678;-2.2984,-2.4118,-.3976;1.8609,.9941,2.3202;.6875,-1.6857,1.6054;.716,-.8186,2.0601;2.8513,-.9283,-1.78;2.9343,.0346,-1.6733;3.3539,1.1094,1.5336;3.5102,.1628,1.3632;3.1422,1.4715,.6513;-3.6427,.183,-1.4795;-3.2373,-.6873,-1.6302;-3.4899,.3365,-.5266;3.3713,-1.6255,.8044;3.2561,-1.4385,-.1561;4.0812,-2.2721,.865;-3.0223,.358,1.2362;-3.7253,.654,1.8227;-2.2886,1.0225,1.3352;-2.128,2.0374,-2.7578;-2.6985,1.3629,-2.3186;-1.8846,1.6398,-3.5992;-1.0573,2.1258,1.384;-.3673,1.7292,1.9499;-.7001,2.022,.4743;-2.2073,-2.2868,1.3418;-1.2498,-2.2402,1.4788;-2.5048,-1.3566,1.4083;2.6761,1.8552,-1.0764;3.0151,2.6374,-1.522;1.6982,1.9019,-1.1533;-.0347,1.6388,-1.0999;-.0202,.6539,-1.0797;-.6338,-1.5475,-1.3051;-.7332,1.8646,-1.7585;.3061,-1.2676,-.0967; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3018 GEPOL Volume 1601.1515 GEPOL Surface-area 1220.5382 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05665380 1300.53750934 -2368.59416314 -4066.49429364 1697.90013050 -0.08444208 -2129.32274473 1061.26609093 2.00639855 70.000107620453 70.000107620453 140.000215240906 -70.151161088573 -6.267556451547 -76.418717540120 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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69.9199 70.0521 70.1604 70.8382 71.3910 72.6921 73.7303 73.9099 74.0631 74.3661 74.3761 74.6272 74.8755 75.0742 75.1978 75.3141 75.4964 75.9165 76.2412 76.3478 686.5607 688.1808 689.7527 691.3629 692.0448 692.6817 693.6242 694.6070 695.0039 695.5757 695.9393 696.2683 696.7915 697.2461 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.932986 0.459689 0.457274 -0.898614 0.470121 -0.898506 0.469585 0.464868 0.470188 -0.933138 0.458948 -0.932391 0.450222 -0.937486 0.452324 0.456518 -0.939175 0.452208 0.453814 -0.899797 0.462187 0.468163 -0.903318 0.466191 0.469871 -0.916999 0.459803 0.457573 -0.953246 0.457090 0.455328 -0.932104 0.455179 0.458147 -0.897541 0.468911 0.471179 -0.943030 0.464981 0.465158 0.463760 0.459052 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9330 0.5403 0.5427 8.8986 0.5299 8.8985 0.5304 0.5351 0.5298 8.9331 0.5411 8.9324 0.5498 8.9375 0.5477 0.5435 8.9392 0.5478 0.5462 8.8998 0.5378 0.5318 8.9033 0.5338 0.5301 8.9170 0.5402 0.5424 8.9532 0.5429 0.5447 8.9321 0.5448 0.5419 8.8975 0.5311 0.5288 8.9430 0.5350 0.5348 0.5362 0.5409 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9330 0.4597 0.4573 -0.8986 0.4701 -0.8985 0.4696 0.4649 0.4702 -0.9331 0.4589 -0.9324 0.4502 -0.9375 0.4523 0.4565 -0.9392 0.4522 0.4538 -0.8998 0.4622 0.4682 -0.9033 0.4662 0.4699 -0.9170 0.4598 0.4576 -0.9532 0.4571 0.4553 -0.9321 0.4552 0.4581 -0.8975 0.4689 0.4712 -0.9430 0.4650 0.4652 0.4638 0.4591 1.6525 0.8093 0.8114 1.6849 0.7649 1.6909 0.7643 0.8086 0.8056 1.6374 0.8134 1.6138 0.8167 1.6097 0.8168 0.8146 1.6030 0.8146 0.8172 1.6789 0.8127 0.7664 1.6815 0.7669 0.8075 1.6258 0.8164 0.7749 1.5948 0.8135 0.8182 1.6127 0.8062 0.8126 1.6826 0.7656 0.7994 1.6457 0.8066 0.8097 0.8139 0.8149 1.6525 0.8093 0.8114 1.6849 0.7649 1.6909 0.7643 0.8086 0.8056 1.6374 0.8134 1.6138 0.8167 1.6097 0.8168 0.8146 1.6030 0.8146 0.8172 1.6789 0.8127 0.7664 1.6815 0.7669 0.8075 1.6258 0.8164 0.7749 1.5948 0.8135 0.8182 1.6127 0.8062 0.8126 1.6826 0.7656 0.7994 1.6457 0.8066 0.8097 0.8139 0.8149 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1194 0.1550 0.6652 0.6549 0.6866 0.1193 0.6928 0.7619 0.6395 0.1062 0.1410 0.7623 0.6225 0.1393 0.1258 0.1648 0.1794 0.6723 0.1511 0.7098 0.1680 0.1073 0.6977 0.6884 0.1185 0.1268 0.7089 0.6873 0.1622 0.1309 0.6410 0.7642 0.7654 0.6125 0.1320 0.1919 0.6524 0.7757 0.1666 0.6878 0.6669 0.1521 0.7245 0.6809 0.7634 0.6515 0.1439 0.6449 0.6455 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019011321 -1067.936046854799 1.19805 0.15634 1.35439 -1.10412 -0.09950 -1.20362 0.10153 0.06210 0.16362 1.81930 4.62429 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1788,-1.0584,-1.0442;1.6266,-1.8716,1.397;1.8947,-1.0825,-1.6783;-2.2465,-2.2925,-1.3812;-2.3626,-3.1695,-1.7588;.973,.8159,2.7241;1.1085,.8346,3.6762;-2.3025,-2.4049,-.4026;1.8609,.9919,2.3192;.691,-1.6857,1.6026;.719,-.8183,2.0567;2.8541,-.9293,-1.7726;2.9334,.0343,-1.6663;3.3511,1.1097,1.5321;3.5083,.1633,1.3618;3.1381,1.4694,.6493;-3.6528,.1901,-1.4748;-3.247,-.6796,-1.6269;-3.4957,.3412,-.5219;3.3772,-1.6244,.8045;3.2633,-1.4326,-.1556;4.0923,-2.2648,.8632;-3.025,.3597,1.2368;-3.7261,.6535,1.8263;-2.291,1.0243,1.3356;-2.1269,2.0308,-2.7553;-2.6972,1.3572,-2.3148;-1.881,1.6295,-3.595;-1.0597,2.1232,1.3849;-.369,1.7271,1.9508;-.701,2.0177,.476;-2.2133,-2.2855,1.3331;-1.2565,-2.2389,1.4712;-2.5093,-1.3545,1.404;2.6744,1.8502,-1.0799;3.0144,2.6287,-1.5311;1.6968,1.8963,-1.1584;-.033,1.6363,-1.0958;-.0186,.6505,-1.0761;-.6315,-1.5438,-1.3021;-.7317,1.8598,-1.7556;.3099,-1.2691,-.0945; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.0042638143 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.065e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1788,-1.0584,-1.0442;1.6266,-1.8716,1.397;1.8947,-1.0825,-1.6783;-2.2465,-2.2925,-1.3812;-2.3626,-3.1695,-1.7588;.973,.8159,2.7241;1.1085,.8346,3.6762;-2.3025,-2.4049,-.4026;1.8609,.9919,2.3192;.691,-1.6857,1.6026;.719,-.8183,2.0567;2.8541,-.9293,-1.7726;2.9334,.0343,-1.6663;3.3511,1.1097,1.5321;3.5083,.1633,1.3618;3.1381,1.4694,.6493;-3.6528,.1901,-1.4748;-3.247,-.6796,-1.6269;-3.4957,.3412,-.5219;3.3772,-1.6244,.8045;3.2633,-1.4326,-.1556;4.0923,-2.2648,.8632;-3.025,.3597,1.2368;-3.7261,.6535,1.8263;-2.291,1.0243,1.3356;-2.1269,2.0308,-2.7553;-2.6972,1.3572,-2.3148;-1.881,1.6295,-3.595;-1.0597,2.1232,1.3849;-.369,1.7271,1.9508;-.701,2.0177,.476;-2.2133,-2.2855,1.3331;-1.2565,-2.2389,1.4712;-2.5093,-1.3545,1.404;2.6744,1.8502,-1.0799;3.0144,2.6287,-1.5311;1.6968,1.8963,-1.1584;-.033,1.6363,-1.0958;-.0186,.6505,-1.0761;-.6315,-1.5438,-1.3021;-.7317,1.8598,-1.7556;.3099,-1.2691,-.0945; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3011 GEPOL Volume 1600.3228 GEPOL Surface-area 1219.6011 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05683728 1301.00426381 -2369.06110109 -4067.39337341 1698.33227231 -0.08459833 -2129.32793976 1061.27110248 2.00639397 70.000114398086 70.000114398086 140.000228796171 -70.151791506429 -6.267910081219 -76.419701587648 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9333 0.5404 0.5427 8.8989 0.5301 8.8987 0.5305 0.5350 0.5297 8.9330 0.5411 8.9326 0.5496 8.9375 0.5477 0.5434 8.9388 0.5480 0.5460 8.9005 0.5376 0.5320 8.9034 0.5338 0.5299 8.9171 0.5402 0.5425 8.9533 0.5429 0.5446 8.9314 0.5449 0.5416 8.8976 0.5310 0.5286 8.9431 0.5348 0.5350 0.5364 0.5406 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9333 0.4596 0.4573 -0.8989 0.4699 -0.8987 0.4695 0.4650 0.4703 -0.9330 0.4589 -0.9326 0.4504 -0.9375 0.4523 0.4566 -0.9388 0.4520 0.4540 -0.9005 0.4624 0.4680 -0.9034 0.4662 0.4701 -0.9171 0.4598 0.4575 -0.9533 0.4571 0.4554 -0.9314 0.4551 0.4584 -0.8976 0.4690 0.4714 -0.9431 0.4652 0.4650 0.4636 0.4594 1.6523 0.8094 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0.1653 0.1798 0.6723 0.1521 0.7086 0.1693 0.1085 0.6973 0.6885 0.1190 0.1267 0.7096 0.6867 0.1628 0.1314 0.6394 0.7643 0.7654 0.6117 0.1322 0.1925 0.6520 0.7758 0.1666 0.6877 0.6665 0.1524 0.7256 0.6804 0.7633 0.6507 0.1446 0.6438 0.6456 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019031332 -1067.936080383663 1.21614 0.15153 1.36767 -1.10795 -0.09686 -1.20482 0.10074 0.06468 0.16542 1.83015 4.65188 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1817,-1.0578,-1.0425;1.6311,-1.8708,1.3957;1.8975,-1.0839,-1.6733;-2.2456,-2.2856,-1.3857;-2.3577,-3.1626,-1.7647;.9724,.8149,2.723;1.1093,.8347,3.6751;-2.3005,-2.4,-.407;1.8597,.9924,2.317;.695,-1.6862,1.5998;.7217,-.8191,2.0546;2.8571,-.9304,-1.7676;2.9349,.0338,-1.6613;3.3485,1.1114,1.5303;3.5079,.165,1.361;3.1365,1.4695,.6466;-3.661,.196,-1.4708;-3.2547,-.673,-1.6252;-3.5028,.3447,-.5174;3.3844,-1.6205,.8055;3.265,-1.4332,-.1554;4.1013,-2.2592,.8637;-3.028,.3608,1.2377;-3.7279,.6544,1.8288;-2.2925,1.0242,1.3368;-2.1234,2.0241,-2.7538;-2.6999,1.357,-2.3109;-1.8796,1.6172,-3.5913;-1.0619,2.1209,1.3862;-.3713,1.7243,1.952;-.7023,2.0155,.4774;-2.2191,-2.284,1.3269;-1.2624,-2.2383,1.4665;-2.5137,-1.3525,1.3977;2.6739,1.8446,-1.0851;3.0138,2.622,-1.5382;1.6957,1.8926,-1.1592;-.0317,1.6336,-1.0919;-.0166,.6474,-1.072;-.6295,-1.5417,-1.3008;-.7304,1.8556,-1.7521;.3126,-1.2686,-.0923; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.3146652146 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.058e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1817,-1.0578,-1.0425;1.6311,-1.8708,1.3957;1.8975,-1.0839,-1.6733;-2.2456,-2.2856,-1.3857;-2.3577,-3.1626,-1.7647;.9724,.8149,2.723;1.1093,.8347,3.6751;-2.3005,-2.4,-.407;1.8597,.9924,2.317;.695,-1.6862,1.5998;.7217,-.8191,2.0546;2.8571,-.9304,-1.7676;2.9349,.0338,-1.6613;3.3485,1.1114,1.5303;3.5079,.165,1.361;3.1365,1.4695,.6466;-3.661,.196,-1.4708;-3.2547,-.673,-1.6252;-3.5028,.3447,-.5174;3.3844,-1.6205,.8055;3.265,-1.4332,-.1554;4.1013,-2.2592,.8637;-3.028,.3608,1.2377;-3.7279,.6544,1.8288;-2.2925,1.0242,1.3368;-2.1234,2.0241,-2.7538;-2.6999,1.357,-2.3109;-1.8796,1.6172,-3.5913;-1.0619,2.1209,1.3862;-.3713,1.7243,1.952;-.7023,2.0155,.4774;-2.2191,-2.284,1.3269;-1.2624,-2.2383,1.4665;-2.5137,-1.3525,1.3977;2.6739,1.8446,-1.0851;3.0138,2.622,-1.5382;1.6957,1.8926,-1.1592;-.0317,1.6336,-1.0919;-.0166,.6474,-1.072;-.6295,-1.5417,-1.3008;-.7304,1.8556,-1.7521;.3126,-1.2686,-.0923; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3008 GEPOL Volume 1599.8733 GEPOL Surface-area 1219.1852 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05698021 1301.31466521 -2369.37164543 -4068.00230053 1698.63065511 -0.08459388 -2129.32566985 1061.26868964 2.00639639 70.000117156168 70.000117156168 140.000234312337 -70.151502961786 -6.268133165267 -76.419636127053 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9336 0.5407 0.5427 8.8991 0.5302 8.8987 0.5305 0.5350 0.5296 8.9329 0.5411 8.9330 0.5493 8.9376 0.5477 0.5435 8.9386 0.5482 0.5458 8.9009 0.5374 0.5322 8.9035 0.5337 0.5297 8.9172 0.5402 0.5426 8.9533 0.5429 0.5445 8.9308 0.5451 0.5414 8.8976 0.5309 0.5285 8.9435 0.5347 0.5351 0.5363 0.5403 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9336 0.4593 0.4573 -0.8991 0.4698 -0.8987 0.4695 0.4650 0.4704 -0.9329 0.4589 -0.9330 0.4507 -0.9376 0.4523 0.4565 -0.9386 0.4518 0.4542 -0.9009 0.4626 0.4678 -0.9035 0.4663 0.4703 -0.9172 0.4598 0.4574 -0.9533 0.4571 0.4555 -0.9308 0.4549 0.4586 -0.8976 0.4691 0.4715 -0.9435 0.4653 0.4649 0.4637 0.4597 1.6522 0.8095 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0.1800 0.6723 0.1530 0.7074 0.1703 0.1097 0.6967 0.6887 0.1197 0.1265 0.7101 0.6862 0.1631 0.1318 0.6383 0.7644 0.7653 0.6110 0.1326 0.1929 0.6517 0.7758 0.1666 0.6875 0.6662 0.1526 0.7266 0.6799 0.7633 0.6500 0.1451 0.6428 0.6455 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019044371 -1067.936105173565 1.21590 0.14565 1.36155 -1.11229 -0.09505 -1.20734 0.10653 0.06660 0.17313 1.82797 4.64633 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1888,-1.0566,-1.0389;1.6415,-1.8724,1.3961;1.9042,-1.0896,-1.6652;-2.242,-2.2683,-1.3985;-2.3443,-3.1462,-1.7795;.9707,.8125,2.7205;1.1119,.8344,3.6727;-2.3039,-2.3847,-.4198;1.8555,.9956,2.3101;.7042,-1.6871,1.5928;.7283,-.8225,2.0532;2.8638,-.9332,-1.7553;2.937,.0331,-1.6564;3.3434,1.1146,1.5269;3.5082,.1682,1.3588;3.1351,1.4716,.6417;-3.6812,.2089,-1.4607;-3.2752,-.6586,-1.6223;-3.5186,.3533,-.5069;3.3981,-1.615,.8098;3.2783,-1.4244,-.1519;4.124,-2.2445,.8671;-3.036,.3629,1.2406;-3.7332,.6553,1.8361;-2.2974,1.0242,1.3398;-2.1165,2.0084,-2.7497;-2.7049,1.354,-2.3016;-1.8745,1.589,-3.5808;-1.0671,2.1152,1.3895;-.3769,1.7191,1.9562;-.7051,2.011,.4809;-2.2322,-2.2792,1.3105;-1.2763,-2.2377,1.4564;-2.5254,-1.3477,1.3871;2.6726,1.8319,-1.095;3.0137,2.6032,-1.5579;1.6931,1.8821,-1.1645;-.0295,1.6275,-1.083;-.0107,.6408,-1.0619;-.6254,-1.5349,-1.3002;-.7281,1.8464,-1.7443;.3195,-1.271,-.0884; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.9651163436 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.045e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1888,-1.0566,-1.0389;1.6415,-1.8724,1.3961;1.9042,-1.0896,-1.6652;-2.242,-2.2683,-1.3985;-2.3443,-3.1462,-1.7795;.9707,.8125,2.7205;1.1119,.8344,3.6727;-2.3039,-2.3847,-.4198;1.8555,.9956,2.3101;.7042,-1.6871,1.5928;.7283,-.8225,2.0532;2.8638,-.9332,-1.7553;2.937,.0331,-1.6564;3.3434,1.1146,1.5269;3.5082,.1682,1.3588;3.1351,1.4716,.6417;-3.6812,.2089,-1.4607;-3.2752,-.6586,-1.6223;-3.5186,.3533,-.5069;3.3981,-1.615,.8098;3.2783,-1.4244,-.1519;4.124,-2.2445,.8671;-3.036,.3629,1.2406;-3.7332,.6553,1.8361;-2.2974,1.0242,1.3398;-2.1165,2.0084,-2.7497;-2.7049,1.354,-2.3016;-1.8745,1.589,-3.5808;-1.0671,2.1152,1.3895;-.3769,1.7191,1.9562;-.7051,2.011,.4809;-2.2322,-2.2792,1.3105;-1.2763,-2.2377,1.4564;-2.5254,-1.3477,1.3871;2.6726,1.8319,-1.095;3.0137,2.6032,-1.5579;1.6931,1.8821,-1.1645;-.0295,1.6275,-1.083;-.0107,.6408,-1.0619;-.6254,-1.5349,-1.3002;-.7281,1.8464,-1.7443;.3195,-1.271,-.0884; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3002 GEPOL Volume 1598.7009 GEPOL Surface-area 1218.0810 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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0.1665 0.1805 0.6721 0.1550 0.7046 0.1724 0.1123 0.6955 0.6890 0.1210 0.1261 0.7112 0.6850 0.1639 0.1327 0.6357 0.7646 0.7651 0.6094 0.1334 0.1939 0.6510 0.7758 0.1669 0.6871 0.6655 0.1531 0.7289 0.6784 0.7630 0.6483 0.1465 0.6405 0.6451 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019065849 -1067.936138200978 1.22854 0.13213 1.36067 -1.11357 -0.09118 -1.20475 0.11282 0.07083 0.18365 1.82663 4.64293 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1912,-1.0577,-1.0372;1.6452,-1.8723,1.3969;1.9078,-1.093,-1.6634;-2.2411,-2.2615,-1.4039;-2.3404,-3.1392,-1.786;.9708,.8118,2.7199;1.1113,.8332,3.6721;-2.305,-2.3797,-.4255;1.8561,.9941,2.3102;.7076,-1.6885,1.5928;.7288,-.8228,2.0511;2.8669,-.9339,-1.7538;2.9383,.0326,-1.6551;3.3428,1.1174,1.5252;3.509,.1709,1.3593;3.134,1.4729,.6396;-3.6879,.2133,-1.4573;-3.2826,-.6537,-1.6227;-3.5229,.356,-.5036;3.4035,-1.6116,.8116;3.2794,-1.4256,-.1506;4.1325,-2.2374,.8693;-3.0393,.364,1.2422;-3.7352,.6554,1.8397;-2.3002,1.0249,1.341;-2.1151,2.0038,-2.7483;-2.7064,1.3539,-2.2977;-1.8723,1.5783,-3.5763;-1.0685,2.1134,1.3905;-.3785,1.7175,1.9577;-.7066,2.0089,.482;-2.2367,-2.277,1.3049;-1.2813,-2.2393,1.4542;-2.5285,-1.3453,1.3851;2.6723,1.8291,-1.0982;3.0134,2.5971,-1.5667;1.6926,1.8797,-1.1663;-.0292,1.6256,-1.0805;-.0081,.6388,-1.0584;-.6246,-1.5329,-1.2999;-.7274,1.8429,-1.7428;.3222,-1.2749,-.0871; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.9577977987 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.042e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1912,-1.0577,-1.0372;1.6452,-1.8723,1.3969;1.9078,-1.093,-1.6634;-2.2411,-2.2615,-1.4039;-2.3404,-3.1392,-1.786;.9708,.8118,2.7199;1.1113,.8332,3.6721;-2.305,-2.3797,-.4255;1.8561,.9941,2.3102;.7076,-1.6885,1.5928;.7288,-.8228,2.0511;2.8669,-.9339,-1.7538;2.9383,.0326,-1.6551;3.3428,1.1174,1.5252;3.509,.1709,1.3593;3.134,1.4729,.6396;-3.6879,.2133,-1.4573;-3.2826,-.6537,-1.6227;-3.5229,.356,-.5036;3.4035,-1.6116,.8116;3.2794,-1.4256,-.1506;4.1325,-2.2374,.8693;-3.0393,.364,1.2422;-3.7352,.6554,1.8397;-2.3002,1.0249,1.341;-2.1151,2.0038,-2.7483;-2.7064,1.3539,-2.2977;-1.8723,1.5783,-3.5763;-1.0685,2.1134,1.3905;-.3785,1.7175,1.9577;-.7066,2.0089,.482;-2.2367,-2.277,1.3049;-1.2813,-2.2393,1.4542;-2.5285,-1.3453,1.3851;2.6723,1.8291,-1.0982;3.0134,2.5971,-1.5667;1.6926,1.8797,-1.1663;-.0292,1.6256,-1.0805;-.0081,.6388,-1.0584;-.6246,-1.5329,-1.2999;-.7274,1.8429,-1.7428;.3222,-1.2749,-.0871; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3000 GEPOL Volume 1598.6053 GEPOL Surface-area 1218.1721 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05725393 1301.95779780 -2370.01505173 -4069.30570731 1699.29065558 -0.08439276 -2129.31685227 1061.25959834 2.00640527 70.000131862682 70.000131862682 140.000263725363 -70.150492825159 -6.268635577734 -76.419128402893 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9351 0.5410 0.5428 8.8993 0.5305 8.8989 0.5306 0.5347 0.5295 8.9325 0.5411 8.9341 0.5486 8.9379 0.5476 0.5435 8.9381 0.5487 0.5452 8.9020 0.5371 0.5325 8.9038 0.5335 0.5292 8.9173 0.5402 0.5426 8.9535 0.5427 0.5442 8.9294 0.5455 0.5405 8.8976 0.5308 0.5282 8.9443 0.5343 0.5353 0.5361 0.5395 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9351 0.4590 0.4572 -0.8993 0.4695 -0.8989 0.4694 0.4653 0.4705 -0.9325 0.4589 -0.9341 0.4514 -0.9379 0.4524 0.4565 -0.9381 0.4513 0.4548 -0.9020 0.4629 0.4675 -0.9038 0.4665 0.4708 -0.9173 0.4598 0.4574 -0.9535 0.4573 0.4558 -0.9294 0.4545 0.4595 -0.8976 0.4692 0.4718 -0.9443 0.4657 0.4647 0.4639 0.4605 1.6510 0.8097 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0.1805 0.6722 0.1554 0.7041 0.1726 0.1129 0.6952 0.6891 0.1214 0.1259 0.7115 0.6847 0.1641 0.1329 0.6356 0.7646 0.7650 0.6092 0.1337 0.1941 0.6510 0.7758 0.1670 0.6871 0.6653 0.1532 0.7298 0.6780 0.7630 0.6480 0.1468 0.6402 0.6449 0 2 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 29 7 31 8 13 9 10 9 41 11 12 11 20 12 34 13 14 13 15 14 19 15 34 16 17 16 18 16 26 18 22 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 40 28 29 28 30 30 37 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.019066152 -1067.936152636250 1.22892 0.12744 1.35636 -1.12802 -0.09002 -1.21804 0.11674 0.07139 0.18813 1.83268 4.65831 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1912,-1.0577,-1.0372;1.6452,-1.8723,1.3969;1.9078,-1.093,-1.6634;-2.2411,-2.2615,-1.4039;-2.3404,-3.1392,-1.786;.9708,.8118,2.7199;1.1113,.8332,3.6721;-2.305,-2.3797,-.4255;1.8561,.9941,2.3102;.7076,-1.6885,1.5928;.7288,-.8228,2.0511;2.8669,-.9339,-1.7538;2.9383,.0326,-1.6551;3.3428,1.1174,1.5252;3.509,.1709,1.3593;3.134,1.4729,.6396;-3.6879,.2133,-1.4573;-3.2826,-.6537,-1.6227;-3.5229,.356,-.5036;3.4035,-1.6116,.8116;3.2794,-1.4256,-.1506;4.1325,-2.2374,.8693;-3.0393,.364,1.2422;-3.7352,.6554,1.8397;-2.3002,1.0249,1.341;-2.1151,2.0038,-2.7483;-2.7064,1.3539,-2.2977;-1.8723,1.5783,-3.5763;-1.0685,2.1134,1.3905;-.3785,1.7175,1.9577;-.7066,2.0089,.482;-2.2367,-2.277,1.3049;-1.2813,-2.2393,1.4542;-2.5285,-1.3453,1.3851;2.6723,1.8291,-1.0982;3.0134,2.5971,-1.5667;1.6926,1.8797,-1.1663;-.0292,1.6256,-1.0805;-.0081,.6388,-1.0584;-.6246,-1.5329,-1.2999;-.7274,1.8429,-1.7428;.3222,-1.2749,-.0871; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1301.9577977987 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.042e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.1912,-1.0577,-1.0372;1.6452,-1.8723,1.3969;1.9078,-1.093,-1.6634;-2.2411,-2.2615,-1.4039;-2.3404,-3.1392,-1.786;.9708,.8118,2.7199;1.1113,.8332,3.6721;-2.305,-2.3797,-.4255;1.8561,.9941,2.3102;.7076,-1.6885,1.5928;.7288,-.8228,2.0511;2.8669,-.9339,-1.7538;2.9383,.0326,-1.6551;3.3428,1.1174,1.5252;3.509,.1709,1.3593;3.134,1.4729,.6396;-3.6879,.2133,-1.4573;-3.2826,-.6537,-1.6227;-3.5229,.356,-.5036;3.4035,-1.6116,.8116;3.2794,-1.4256,-.1506;4.1325,-2.2374,.8693;-3.0393,.364,1.2422;-3.7352,.6554,1.8397;-2.3002,1.0249,1.341;-2.1151,2.0038,-2.7483;-2.7064,1.3539,-2.2977;-1.8723,1.5783,-3.5763;-1.0685,2.1134,1.3905;-.3785,1.7175,1.9577;-.7066,2.0089,.482;-2.2367,-2.277,1.3049;-1.2813,-2.2393,1.4542;-2.5285,-1.3453,1.3851;2.6723,1.8291,-1.0982;3.0134,2.5971,-1.5667;1.6926,1.8797,-1.1663;-.0292,1.6256,-1.0805;-.0081,.6388,-1.0584;-.6246,-1.5329,-1.2999;-.7274,1.8429,-1.7428;.3222,-1.2749,-.0871; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3000 GEPOL Volume 1598.6053 GEPOL Surface-area 1218.1721 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05727252 1301.95779780 -2370.01507032 -4069.30696219 1699.29189187 -0.08439247 -2129.31810387 1061.26083135 2.00640412 70.000131861448 70.000131861448 140.000263722896 -70.150528374730 -6.268636869146 -76.419165243876 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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